The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various simulation techniques. The data include raw canonical potential energy, macrostate probability distributions, metadata explaining the simulation parameters and constraints, and thermophysical properties generated by processing the raw simulation output, including pressure, phase coexistence properties, self-diffusivity, and excess entropy. Thermodynamic properties and reference energy calculations are given on the website in tabular form. Data are generated from well-proven molecular simulation software with repeated simulation runs to prove repeatability and provide error estimates so that the data can serve as Standard Reference Data (http://www.nist.gov/srd/upload/SRDAct-2.pdf).

Simulated transmission curves illustrating an efficient new calculation method. Data was produced for a publication, and is indexed by figure.

This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for calculating how observables changewith simulation conditions, including temperature, density, pressure, chemicalpotential, or force field parameters.

A computer program for accessing and visualization of thermodynamic and transport property data for chemical compounds and mixtures available at the TRC/NIST ThermoML archive https://data.nist.gov/od/id/mds2-2422. The data collection contains 2.2 million distinct property values (the whole archive can also be downloaded from that link, stored, and accessed from a local storage). The program has been compiled for Windows OS and tested under Windows 10. The operation procedures are described in the embedded Help.